Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/cc-pVQZ
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.253 | 0.099 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.137 |
Highest value | CH3NO2 | Methane, nitro- | 1.486 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.178 | 1 | 2 |
HCN | Hydrogen cyanide | 1.154 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.216 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.137 | 1 | 2 |
CH2NH | Methanimine | 1.272 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.231 | 1 | 2 |
CHNH2 | aminomethylene | 1.311 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.275 | 1 | 2 |
CH3NH2 | methyl amine | 1.461 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.420 | 1 | 2 |
LiCN | lithium cyanide | 1.179 | 2 | 3 |
CNN | Diazocarbene | 1.233 | 1 | 2 |
NaCN | Sodium Cyanide | 1.178 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.165 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.182 | 2 | 3 |
NCO | isocyanato radical | 1.228 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.178 | 1 | 2 |
BrCN | Cyanogen bromide | 1.160 | 1 | 2 |
HCCN | cyanomethylene | 1.205 | 2 | 3 |
HNCNH | diiminomethane | 1.224 | 1 | 2 |
1.224 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.156 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.210 | 1 | 2 |
1.465 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.155 | 1 | 2 |
1.283 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.148 | 1 | 2 |
1.286 | 1 | 3 | ||
CNOH3 | 1,2-oxaziridine | 1.433 | 1 | 2 |
HOCHNH | hydroxymethylimine | 1.260 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.269 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.293 | 1 | 3 |
C2N2 | Cyanogen | 1.159 | 1 | 3 |
1.159 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.162 | 3 | 4 |
1.278 | 1 | 2 | ||
1.350 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.486 | 1 | 2 |
CH3NCO | methylisocyante | 1.440 | 1 | 2 |
1.201 | 2 | 3 | ||
NH2CONH2 | Urea | 1.368 | 1 | 3 |
1.368 | 1 | 4 | ||
C2H5CN | ethyl cyanide | 1.157 | 3 | 4 |